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ZnPdPt

Alexandria ALEX

Alex-ID: agm002032829 · Space group: Cm (#8)

Alexandria Database API

Basic Information

Formula
ZnPdPt
Alex-ID
agm002032829
Elements
3
Sites
12
Space group
Cm (#8)
Crystal system
monoclinic
Volume
178.60
ų
Cell a
4.6699
Å
Cell b
2.8301
Å
Cell c
13.5143
Å
α angle
90.00
°
β angle
90.45
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ZnPdPt
Zn
4.00 · 33.3%
Pt
4.00 · 33.3%
Pd
4.00 · 33.3%

Energy & Stability

Energy above hull
0.0196
eV/atom
Formation energy
-0.3985
eV/atom
Corrected total energy
-55.0181
eV
Raw total energy
-55.0181
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0097
eV
DOS at Fermi level
7.2837
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_5118_spg12

Decomposition

Zn5PdPt6 ZnPt3 ZnPd2

Computed at

2021-11-22 06:44:02

Citation

Alexandria website
https://alexandria.icams.rub.de/
Attribution

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm002032829).

Reference

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX 
@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data 
# CIF generated by HEAS from Alexandria entry agm002032829
data_agm002032829
_cell_length_a     4.66986
_cell_length_b     2.83005
_cell_length_c     13.51426
_cell_angle_alpha  90.00000
_cell_angle_beta   90.44929
_cell_angle_gamma  90.00000
_cell_volume       178.59816
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  Zn1 Zn 0.09862 0.00000 0.24266 1.00000
  Zn2 Zn 0.09862 0.50000 0.74266 1.00000
  Zn3 Zn 0.60351 0.00000 0.06160 1.00000
  Zn4 Zn 0.60351 0.50000 0.56160 1.00000
  Pt1 Pt 0.60131 0.00000 0.72430 1.00000
  Pt2 Pt 0.60131 0.50000 0.22430 1.00000
  Pt3 Pt 0.94261 0.00000 0.90261 1.00000
  Pt4 Pt 0.94261 0.50000 0.40261 1.00000
  Pd1 Pd 0.10928 0.00000 0.57890 1.00000
  Pd2 Pd 0.10928 0.50000 0.07890 1.00000
  Pd3 Pd 0.44293 0.00000 0.40268 1.00000
  Pd4 Pd 0.44293 0.50000 0.90268 1.00000
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